3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene

C40H36N3O6P3 — CID 90211715

IUPAC3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene
SMILESCC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C40H36N3O6P3/c1-32-41-50(45-34-22-10-3-11-23-34)39(40(50)44-33-20-8-2-9-21-33)42-52(48-37-28-16-6-17-29-37,49-38-30-18-7-19-31-38)43-51(32,46-35-24-12-4-13-25-35)47-36-26-14-5-15-27-36/h2-32,39-40H,1H3
InChIKeyBHCCGJQYNAGKFI-UHFFFAOYSA-N
MW747.67 g/mol
LogP12.58
Rot. Bonds12

About 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene

3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene (PubChem CID 90211715) has the molecular formula C40H36N3O6P3 and a molecular weight of 747.67 g/mol. Its IUPAC name is 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene.

Molecular Properties

Compound Name3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene
PubChem CID90211715
Molecular FormulaC40H36N3O6P3
Molecular Weight747.67 g/mol
Exact Mass747.18
IUPAC Name3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene
SMILESCC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1
InChIInChI=1S/C40H36N3O6P3/c1-32-41-50(45-34-22-10-3-11-23-34)39(40(50)44-33-20-8-2-9-21-33)42-52(48-37-28-16-6-17-29-37,49-38-30-18-7-19-31-38)43-51(32,46-35-24-12-4-13-25-35)47-36-26-14-5-15-27-36/h2-32,39-40H,1H3
InChIKeyBHCCGJQYNAGKFI-UHFFFAOYSA-N
XLogP12.58
TPSA92.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.67
LogP ≤ 512.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene?
The IUPAC name of 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene (CID 90211715) is 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene.
What is the SMILES notation for 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene?
The canonical SMILES for 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene is CC1N=P2(Oc3ccccc3)C(N=P(Oc3ccccc3)(Oc3ccccc3)N=P1(Oc1ccccc1)Oc1ccccc1)C2Oc1ccccc1.
What is the InChIKey of 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene?
The InChIKey is BHCCGJQYNAGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N3O6P3/c1-32-41-50(45-34-22-10-3-11-23-34)39(40(50)44-33-20-8-2-9-21-33)42-52(48-37-28-16-6-17-29-37,49-38-30-18-7-19-31-38)43-51(32,46-35-24-12-4-13-25-35)47-36-26-14-5-15-27-36/h2-32,39-40H,1H3.
What are the key properties of 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene?
3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene has a molecular weight of 747.67 g/mol, XLogP of 12.58, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,4,4,6,6,9-hexaphenoxy-2,5,7-triaza-1λ5,4λ5,6λ5-triphosphabicyclo[6.1.0]nona-1,4,6-triene is sourced from PubChem (CID 90211715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).